2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(3-hydroxypropoxy)phenol;3-[2-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropoxy)phenyl]benzotriazol-5-yl]sulfanylpropane-1,2-diol

C41H51ClN6O8S — CID 160758036

About 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(3-hydroxypropoxy)phenol;3-[2-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropoxy)phenyl]benzotriazol-5-yl]sulfanylpropane-1,2-diol

2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(3-hydroxypropoxy)phenol;3-[2-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropoxy)phenyl]benzotriazol-5-yl]sulfanylpropane-1,2-diol (PubChem CID 160758036) has the molecular formula C41H51ClN6O8S and a molecular weight of 823.41 g/mol. Its IUPAC name is 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(3-hydroxypropoxy)phenol;3-[2-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropoxy)phenyl]benzotriazol-5-yl]sulfanylpropane-1,2-diol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(3-hydroxypropoxy)phenol;3-[2-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropoxy)phenyl]benzotriazol-5-yl]sulfanylpropane-1,2-diol
• PubChem CID: 160758036
• Molecular Formula: C41H51ClN6O8S
• Molecular Weight: 823.41 g/mol
• Exact Mass: 822.32
• IUPAC Name: 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(3-hydroxypropoxy)phenol;3-[2-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropoxy)phenyl]benzotriazol-5-yl]sulfanylpropane-1,2-diol
• SMILES: CC(C)(C)c1cc(OCCCO)cc(-n2nc3ccc(Cl)cc3n2)c1O.CC(C)(C)c1cc(OCCCO)cc(-n2nc3ccc(SCC(O)CO)cc3n2)c1O
• InChI: InChI=1S/C22H29N3O5S.C19H22ClN3O3/c1-22(2,3)17-9-15(30-8-4-7-26)10-20(21(17)29)25-23-18-6-5-16(11-19(18)24-25)31-13-14(28)12-27;1-19(2,3)14-10-13(26-8-4-7-24)11-17(18(14)25)23-21-15-6-5-12(20)9-16(15)22-23/h5-6,9-11,14,26-29H,4,7-8,12-13H2,1-3H3;5-6,9-11,24-25H,4,7-8H2,1-3H3
• InChIKey: RXROOQCGVFPISN-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 201.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	823.41
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(3-hydroxypropoxy)phenol;3-[2-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropoxy)phenyl]benzotriazol-5-yl]sulfanylpropane-1,2-diol?

The IUPAC name of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(3-hydroxypropoxy)phenol;3-[2-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropoxy)phenyl]benzotriazol-5-yl]sulfanylpropane-1,2-diol (CID 160758036) is 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(3-hydroxypropoxy)phenol;3-[2-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropoxy)phenyl]benzotriazol-5-yl]sulfanylpropane-1,2-diol.

What is the SMILES notation for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(3-hydroxypropoxy)phenol;3-[2-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropoxy)phenyl]benzotriazol-5-yl]sulfanylpropane-1,2-diol?

The canonical SMILES for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(3-hydroxypropoxy)phenol;3-[2-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropoxy)phenyl]benzotriazol-5-yl]sulfanylpropane-1,2-diol is CC(C)(C)c1cc(OCCCO)cc(-n2nc3ccc(Cl)cc3n2)c1O.CC(C)(C)c1cc(OCCCO)cc(-n2nc3ccc(SCC(O)CO)cc3n2)c1O.

What is the InChIKey of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(3-hydroxypropoxy)phenol;3-[2-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropoxy)phenyl]benzotriazol-5-yl]sulfanylpropane-1,2-diol?

The InChIKey is RXROOQCGVFPISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S.C19H22ClN3O3/c1-22(2,3)17-9-15(30-8-4-7-26)10-20(21(17)29)25-23-18-6-5-16(11-19(18)24-25)31-13-14(28)12-27;1-19(2,3)14-10-13(26-8-4-7-24)11-17(18(14)25)23-21-15-6-5-12(20)9-16(15)22-23/h5-6,9-11,14,26-29H,4,7-8,12-13H2,1-3H3;5-6,9-11,24-25H,4,7-8H2,1-3H3.

What are the key properties of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(3-hydroxypropoxy)phenol;3-[2-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropoxy)phenyl]benzotriazol-5-yl]sulfanylpropane-1,2-diol?

2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(3-hydroxypropoxy)phenol;3-[2-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropoxy)phenyl]benzotriazol-5-yl]sulfanylpropane-1,2-diol has a molecular weight of 823.41 g/mol, XLogP of 6.47, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(3-hydroxypropoxy)phenol;3-[2-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropoxy)phenyl]benzotriazol-5-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 160758036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).